2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide

C34H36N2O5 — CID 4929418

IUPAC2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(CC)Oc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-5-31(40-29-11-7-9-23(3)21-29)33(37)35-25-13-17-27(18-14-25)39-28-19-15-26(16-20-28)36-34(38)32(6-2)41-30-12-8-10-24(4)22-30/h7-22,31-32H,5-6H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyCOSMCHASSGBADB-UHFFFAOYSA-N
MW552.67 g/mol
LogP7.69
Rot. Bonds12

About 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide

2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide (PubChem CID 4929418) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
PubChem CID4929418
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(CC)Oc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-5-31(40-29-11-7-9-23(3)21-29)33(37)35-25-13-17-27(18-14-25)39-28-19-15-26(16-20-28)36-34(38)32(6-2)41-30-12-8-10-24(4)22-30/h7-22,31-32H,5-6H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyCOSMCHASSGBADB-UHFFFAOYSA-N
XLogP7.69
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
2-(3-methylphenoxy)-N-(4-propoxyphenyl)butanamide
CID 4943144
N-[4-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17235402
N-(4-heptoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 4951568
N-(3,4-difluorophenyl)-2-(3-methylphenoxy)butanamide
CID 43905460
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2R)-N-[4-(diethylaminomethyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 99954912
2-(3-methylphenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 133239925
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416
(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide
CID 99950247

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide (CID 4929418) is 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(CC)Oc3cccc(C)c3)cc2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The InChIKey is COSMCHASSGBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-5-31(40-29-11-7-9-23(3)21-29)33(37)35-25-13-17-27(18-14-25)39-28-19-15-26(16-20-28)36-34(38)32(6-2)41-30-12-8-10-24(4)22-30/h7-22,31-32H,5-6H2,1-4H3,(H,35,37)(H,36,38).
What are the key properties of 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide has a molecular weight of 552.67 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide is sourced from PubChem (CID 4929418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).